1. Enable computational and experimental  scientists to do “more” computational chemistry by providing capability  computing resources and services at their fingertips.
Computational Chemistry Grid: Production Cyberinfrastructure for Computational Chemistry
OVERVIEW
BIG PICTURE
DETAILS, DETAILS, …
Computational Chemistry Grid(CCG):
provides a collection of grid-based resources to routinely run chemical physics applications
to build a distributed infrastructure for open scientific research
focuses on an application space not requiring a high-speed network in its infrastructure
integrates a desktop environment into an infrastructure for a specific community of users
computational chemists with both small and large scale needs
experimental chemists who occasionally need simulation capabilities to verify experimental results
User Architectural View
Figure 1: User view of the CCG. The client interacts via the GridChem GUI with the CCG middleware server. The server acts on the user’s behalf and submits jobs to CCG resources.
GridChem Software Architecture
Figure 2: Computational Chemistry Grid software architecture. The client supports several different features described in the box to the left. Each feature corresponds to a unique call to the CCG middleware server. The server then leverages various grid services and technologies to perform the requested actions on the user behalf.
Leveraged Grid Technologies:
Logical File Service
Replica Catalog
Globus GRAM
GridFTP
GSISSH
GSISCP
Condor
MyProxy
Why the Computational Chemistry Grid?
Provides production infrastructure to an computational chemistry community of researchers
lowers barriers to use of significant computational resources for entire community
Large center resources often difficult to use due to policies
computational chemistry applications typically run on relatively few processors for extended periods
Integrates commonly used computational chemistry codes
Gaussian 98/03, GAMESS, NWChem
Features:
Authentication: Globus, Kerberos, SSH
Job Submission: Globus, Kerberos, SSH
Monitoring: Job Status, Log File Viewing, Output Files, Deletion
Data Manipulation/Viz: Data format conversion, Parsing, Viz